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掺杂石墨烯因对石墨烯的性质有良好的修饰作用而备受关注.掺杂石墨烯的实验合成一直都是研究热点,但有一个普遍的难题,就是掺杂困难,掺杂浓度不高.针对这一难题,我们提出了通过对石墨烯施加单轴应变来降低掺杂过程反应形成能,从而实现石墨烯的有效可控掺杂的可能性.我们的第一性原理计算结果表明,在施加应变时,拉伸应变有利于硼掺杂,而压缩应变使氮掺杂更容易,对于铝、硅、磷,不管是拉伸还是压缩均可以使掺杂更容易.此外,我们还进一步揭示了单轴应变对掺杂石墨烯的电子结构及磁性质的影响规律.
Doping graphene has drawn much attention due to the good modification of the properties of graphene.Experimental synthesis of graphene has always been a research hotspot, but a common problem is that doping is difficult and doping concentration is not high In response to this challenge, we propose the possibility of controlling the formation of graphene by applying uniaxial strain to graphene so that the graphene can be controlled effectively.Our first-principles calculations show that, Tensile strain favors boron doping when strain is applied, whereas compressive strain makes nitrogen doping easier, and doping can be made easier for aluminum, silicon, phosphorus, whether tensile or compressive. In addition, we further The influence of uniaxial strain on the electronic structure and magnetic properties of doped graphene was revealed.